Geometry & MOs

Info

ID:	429463
PubChem CID:	135169512
Reduced:	SO2N3H23C28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	454.128646
ΔH_f, kcal/mol:	41.4
Dipole, Da:	4.92
IP(EA), eV:	-8.5(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[[6-[[2-amino-3-(trifluoromethoxy)pyridin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C1[C@@H](C(C2=CC=CC=C21)NC3=NC4=C(S3)C=C(C=C4)OCC5=C(C=NC=C5)C6=CC=CC=C6)O

DOS

IR

Vibrations